(2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide

C49H66N8O8 — CID 163788835

About (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide

(2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide (PubChem CID 163788835) has the molecular formula C49H66N8O8 and a molecular weight of 895.11 g/mol. Its IUPAC name is (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide
• PubChem CID: 163788835
• Molecular Formula: C49H66N8O8
• Molecular Weight: 895.11 g/mol
• Exact Mass: 894.50
• IUPAC Name: (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide
• SMILES: CCn1c(C2=C([C@H](C)OC)N=CCC2)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1CN1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H66N8O8/c1-10-56-40-16-15-31-23-35(40)36(44(56)34-13-11-17-50-42(34)29(4)64-9)24-49(5,6)27-65-48(63)37-14-12-18-57(53-37)47(62)38(21-30-19-32(31)22-33(58)20-30)52-45(60)43(28(2)3)55(8)41(59)26-54(7)46(61)39-25-51-39/h15-17,19-20,22-23,28-29,37-39,43,51,53,58H,10-14,18,21,24-27H2,1-9H3,(H,52,60)/t29-,37-,38-,39+,43-/m0/s1
• InChIKey: MUXLIMOJARMPPW-HGKKWHRZSA-N
• XLogP: 4.21
• TPSA: 197.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.11
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

The IUPAC name of (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide (CID 163788835) is (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide.

What is the SMILES notation for (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

The canonical SMILES for (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide is CCn1c(C2=C([C@H](C)OC)N=CCC2)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1CN1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

The InChIKey is MUXLIMOJARMPPW-HGKKWHRZSA-N. The full InChI is InChI=1S/C49H66N8O8/c1-10-56-40-16-15-31-23-35(40)36(44(56)34-13-11-17-50-42(34)29(4)64-9)24-49(5,6)27-65-48(63)37-14-12-18-57(53-37)47(62)38(21-30-19-32(31)22-33(58)20-30)52-45(60)43(28(2)3)55(8)41(59)26-54(7)46(61)39-25-51-39/h15-17,19-20,22-23,28-29,37-39,43,51,53,58H,10-14,18,21,24-27H2,1-9H3,(H,52,60)/t29-,37-,38-,39+,43-/m0/s1.

What are the key properties of (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

(2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide has a molecular weight of 895.11 g/mol, XLogP of 4.21, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide is sourced from PubChem (CID 163788835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).